
 D-Arg6,Ava14,15

171172  0  0  0  0  0  0  0  0999 V2000
    8.5894   -1.5616   -5.9909 C   0  0  0  0  0
    9.7722   -0.7589   -5.4379 C   0  0  0  0  0
   10.1531   -1.3050   -4.0601 C   0  0  0  0  0
   10.9506   -0.8020   -6.4376 C   0  0  0  0  0
   12.1569    0.1009   -6.0941 C   0  0  0  0  0
   11.7681    1.5695   -6.3630 C   0  0  0  0  0
   11.8135    2.0932   -7.4736 O   0  0  0  0  0
   11.2275    2.1937   -5.2627 N   0  0  0  0  0
   10.6254    3.5095   -5.3179 C   0  0  0  0  0
   10.1025    3.8212   -3.9143 C   0  0  0  0  0
    9.4267    3.0182   -3.2726 O   0  0  0  0  0
   10.5731    5.0055   -3.3704 N   0  0  0  0  0
   10.6304    5.0994   -1.9067 C   0  0  0  0  0
   11.8388    4.2098   -1.5345 C   0  0  0  0  0
   12.8304    4.1266   -2.2619 O   0  0  0  0  0
   11.6665    3.4239   -0.4139 N   0  0  0  0  0
   12.2794    2.0934   -0.4001 C   0  0  0  0  0
   13.7771    2.1719   -0.0121 C   0  0  0  0  0
   14.1918    2.0684    1.1401 O   0  0  0  0  0
   14.6243    2.3251   -1.0944 N   0  0  0  0  0
   15.6818    1.3262   -1.2654 C   0  0  0  0  0
   15.0263    0.1186   -1.9955 C   0  0  0  0  0
   13.8934    0.1770   -2.4816 O   0  0  0  0  0
   15.7749   -1.0427   -2.0380 N   0  0  0  0  0
   15.4054   -2.0998   -2.9526 C   0  0  0  0  0
   14.2434   -2.9844   -2.4983 C   0  0  0  0  0
   13.4511   -3.5328   -3.6975 C   0  0  0  0  0
   14.2499   -4.4649   -4.6203 C   0  0  0  0  0
   13.7970   -4.3787   -6.0710 C   0  0  0  0  0
   12.8090   -3.7568   -6.4483 O   0  0  0  0  0
   14.6022   -5.0624   -6.9622 N   0  0  0  0  0
   14.1928   -5.1663   -8.3740 C   0  0  0  0  0
   15.3511   -5.5316   -9.3152 C   0  0  0  0  0
   16.4459   -4.1129   -9.7399 S   0  0  0  0  0
   15.2051   -2.8830  -10.8287 S   0  0  0  0  0
   16.1881   -1.3904  -11.3098 C   0  0  0  0  0
   17.1641   -0.7056  -10.3333 C   0  0  0  0  0
   16.5624   -0.2432   -8.9920 C   0  0  0  0  0
   16.9136    0.8165   -8.4781 O   0  0  0  0  0
   15.8012   -1.1718   -8.3216 N   0  0  0  0  0
   15.6386   -1.1258   -6.8750 C   0  0  0  0  0
   14.6118   -0.0963   -6.3492 C   0  0  0  0  0
   14.8314    0.6433   -5.3946 O   0  0  0  0  0
   13.3377   -0.2999   -6.8599 N   0  0  0  0  0
   16.9707   -1.1611   -6.1044 C   0  0  0  0  0
   17.6378   -2.5315   -6.2536 C   0  0  0  0  0
   18.9106   -2.7990   -4.9886 S   0  0  0  0  0
   19.0398   -4.5981   -5.0929 C   0  0  0  0  0
   18.3469   -1.5281  -10.0740 N   0  0  0  0  0
   19.6213   -1.2322   -9.7148 C   0  0  0  0  0
   20.3528   -2.2140   -9.5247 O   0  0  0  0  0
   20.1550    0.1854   -9.4012 C   0  0  0  0  0
   19.7484    1.3468  -10.3083 C   0  0  0  0  0
   20.7381    2.5134  -10.1710 C   0  0  0  0  0
   20.2825    3.7483  -10.9422 C   0  0  0  0  0
   21.2875    4.7965  -10.8032 N   0  0  0  0  0
   22.2369    4.8907  -11.6511 C   0  0  0  0  0
   22.5206    4.1328  -12.7326 N   0  0  0  0  0
   23.1586    5.8681  -11.5205 N   0  0  0  0  0
   19.8799    0.4994   -8.0053 N   0  0  0  0  0
   20.7310    0.4234   -6.9424 C   0  0  0  0  0
   20.3260    0.7158   -5.8203 O   0  0  0  0  0
   22.1615    0.0253   -7.1884 C   0  0  0  0  0
   13.1246   -6.2673   -8.4499 C   0  0  0  0  0
   13.3834   -7.4555   -8.5855 O   0  0  0  0  0
   11.8440   -5.8397   -8.2241 N   0  0  0  0  0
   16.8487    1.9148   -2.0733 C   0  0  0  0  0
   18.1777    1.2526   -1.7836 C   0  0  0  0  0
   18.8577    0.5516   -2.7862 C   0  0  0  0  0
   20.0804   -0.0658   -2.5146 C   0  0  0  0  0
   20.6348    0.0251   -1.2461 C   0  0  0  0  0
   19.9876    0.7341   -0.2406 C   0  0  0  0  0
   18.7623    1.3492   -0.5112 C   0  0  0  0  0
   21.8307   -0.5913   -1.0244 O   0  0  0  0  0
   11.5140    1.1013    0.5139 C   0  0  0  0  0
   10.0715    0.9055    0.0239 C   0  0  0  0  0
   12.1855   -0.2816    0.5510 C   0  0  0  0  0
   10.7892    6.5524   -1.4717 C   0  0  0  0  0
   10.7398    6.7291    0.0458 C   0  0  0  0  0
   10.6050    8.2045    0.4194 C   0  0  0  0  0
   10.6804    8.3521    1.8674 N   0  0  0  0  0
   11.8069    8.5689    2.4291 C   0  0  0  0  0
   13.0462    8.6793    1.9042 N   0  0  0  0  0
   11.8704    8.6992    3.7717 N   0  0  0  0  0
    7.7365   -1.5199   -5.3045 H   0  0  0  0  0
    8.2595   -1.1559   -6.9531 H   0  0  0  0  0
    8.8545   -2.6142   -6.1374 H   0  0  0  0  0
    9.4286    0.2738   -5.3177 H   0  0  0  0  0
   10.9326   -0.7029   -3.5853 H   0  0  0  0  0
    9.2875   -1.2975   -3.3884 H   0  0  0  0  0
   10.5118   -2.3373   -4.1300 H   0  0  0  0  0
   10.5788   -0.5297   -7.4352 H   0  0  0  0  0
   11.2865   -1.8406   -6.5215 H   0  0  0  0  0
   12.4210   -0.0100   -5.0377 H   0  0  0  0  0
   11.2687    1.7301   -4.3597 H   0  0  0  0  0
    9.7921    3.4994   -6.0258 H   0  0  0  0  0
   11.3792    4.2278   -5.6509 H   0  0  0  0  0
   11.3903    5.3876   -3.8369 H   0  0  0  0  0
    9.7108    4.6715   -1.4905 H   0  0  0  0  0
   10.8044    3.5334    0.1031 H   0  0  0  0  0
   12.2142    1.7084   -1.4261 H   0  0  0  0  0
   14.1536    2.5971   -1.9591 H   0  0  0  0  0
   15.9953    0.9814   -0.2734 H   0  0  0  0  0
   16.7504   -0.9837   -1.7626 H   0  0  0  0  0
   16.2978   -2.7108   -3.1148 H   0  0  0  0  0
   15.1405   -1.6254   -3.8994 H   0  0  0  0  0
   13.5512   -2.4136   -1.8685 H   0  0  0  0  0
   14.6205   -3.8069   -1.8801 H   0  0  0  0  0
   13.0582   -2.6753   -4.2574 H   0  0  0  0  0
   12.5741   -4.0759   -3.3239 H   0  0  0  0  0
   15.3172   -4.2287   -4.5934 H   0  0  0  0  0
   14.1311   -5.5014   -4.2844 H   0  0  0  0  0
   15.1437   -5.8333   -6.5843 H   0  0  0  0  0
   13.7237   -4.2247   -8.6802 H   0  0  0  0  0
   14.9809   -5.9502  -10.2580 H   0  0  0  0  0
   15.9857   -6.2986   -8.8560 H   0  0  0  0  0
   15.4388   -0.6516  -11.6163 H   0  0  0  0  0
   16.7351   -1.6716  -12.2180 H   0  0  0  0  0
   17.5020    0.1967  -10.8473 H   0  0  0  0  0
   15.7254   -2.0893   -8.7479 H   0  0  0  0  0
   15.1383   -2.0760   -6.6499 H   0  0  0  0  0
   13.2171   -0.8744   -7.6830 H   0  0  0  0  0
   16.7861   -0.9508   -5.0486 H   0  0  0  0  0
   17.6497   -0.3743   -6.4386 H   0  0  0  0  0
   18.0946   -2.6314   -7.2419 H   0  0  0  0  0
   16.8930   -3.3239   -6.1423 H   0  0  0  0  0
   18.0995   -5.0604   -4.7791 H   0  0  0  0  0
   19.8325   -4.9426   -4.4240 H   0  0  0  0  0
   19.2794   -4.9090   -6.1126 H   0  0  0  0  0
   18.2083   -2.5345  -10.0954 H   0  0  0  0  0
   21.2396    0.0769   -9.5262 H   0  0  0  0  0
   19.7172    1.0183  -11.3533 H   0  0  0  0  0
   18.7535    1.7172  -10.0440 H   0  0  0  0  0
   20.8607    2.7853   -9.1148 H   0  0  0  0  0
   21.7263    2.1932  -10.5232 H   0  0  0  0  0
   20.0672    3.5101  -11.9898 H   0  0  0  0  0
   19.3434    4.1201  -10.5155 H   0  0  0  0  0
   22.0511    3.2380  -12.7462 H   0  0  0  0  0
   23.5193    4.0198  -12.8630 H   0  0  0  0  0
   23.3173    6.3664  -12.3872 H   0  0  0  0  0
   22.8689    6.5114  -10.7890 H   0  0  0  0  0
   18.9342    0.7876   -7.7590 H   0  0  0  0  0
   22.2137   -0.9276   -7.7201 H   0  0  0  0  0
   22.6758   -0.0948   -6.2301 H   0  0  0  0  0
   22.6700    0.8077   -7.7590 H   0  0  0  0  0
   11.1276   -6.5469   -8.1269 H   0  0  0  0  0
   11.6917   -4.9540   -7.7424 H   0  0  0  0  0
   16.9678    2.9826   -1.8434 H   0  0  0  0  0
   16.6285    1.8658   -3.1479 H   0  0  0  0  0
   18.4590    0.4917   -3.7976 H   0  0  0  0  0
   20.6032   -0.5968   -3.3064 H   0  0  0  0  0
   20.4191    0.8250    0.7506 H   0  0  0  0  0
   18.2694    1.9161    0.2769 H   0  0  0  0  0
   22.1334   -0.3592   -0.1324 H   0  0  0  0  0
   11.4822    1.4973    1.5368 H   0  0  0  0  0
   10.0533    0.5415   -1.0099 H   0  0  0  0  0
    9.5474    0.1722    0.6462 H   0  0  0  0  0
    9.4976    1.8353    0.0650 H   0  0  0  0  0
   12.2577   -0.7120   -0.4532 H   0  0  0  0  0
   11.6081   -0.9760    1.1708 H   0  0  0  0  0
   13.1927   -0.2422    0.9749 H   0  0  0  0  0
    9.9842    7.1425   -1.9296 H   0  0  0  0  0
   11.7320    6.9646   -1.8534 H   0  0  0  0  0
    9.8925    6.1737    0.4669 H   0  0  0  0  0
   11.6476    6.3085    0.4942 H   0  0  0  0  0
   11.3399    8.8214   -0.1086 H   0  0  0  0  0
    9.6240    8.5719    0.0942 H   0  0  0  0  0
   13.6109    9.3715    2.3824 H   0  0  0  0  0
   13.0873    8.8038    0.9024 H   0  0  0  0  0
   10.9759    8.4495    4.1824 H   0  0  0  0  0
   12.6148    8.1428    4.1742 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  4  1  0  0  0
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 84171  1  0  0  0
M  END

>  <Chemical Name>
D-Arg6,Ava14,15

>  <PubChem CID>
57340383

>  <Formula>
C52H87N17O12S3

>  <Molecular Weight>
1238.555000

>  <IUPAC Name>
(31S)-31-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N

>  <Isomeric SMILES>
CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSC[C@H](C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C52H87N17O12S3/c1-28(2)23-36-45(76)61-25-41(73)63-34(12-10-21-60-52(56)57)48(79)69-42(29(3)4)50(81)67-37(24-31-14-16-32(71)17-15-31)44(75)58-19-8-7-13-40(72)64-38(43(53)74)26-83-84-27-39(49(80)65-35(18-22-82-6)47(78)66-36)68-46(77)33(62-30(5)70)11-9-20-59-51(54)55/h14-17,28-29,33-39,42,71H,7-13,18-27H2,1-6H3,(H2,53,74)(H,58,75)(H,61,76)(H,62,70)(H,63,73)(H,64,72)(H,65,80)(H,66,78)(H,67,81)(H,68,77)(H,69,79)(H4,54,55,59)(H4,56,57,60)/t33?,34?,35?,36?,37?,38?,39-,42?/m1/s1

>  <InChI Key>
FJONQKKUUYGRGR-WAEKXLMTSA-N

